GENERAL INFO

Title: 000255651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7BrO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -587.434690443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1931 1.9771 0.0003 1.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4879 -100.8726 -99.4122 6.5836 0.0005 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -587.434692527 Eh
Zero-point correction 0.156498 Eh
Thermal correction to Energy 0.167766 Eh
Thermal correction to Enthalpy 0.168710 Eh
Thermal correction to Gibbs Free Energy 0.118087 Eh
Sum of electronic and zero-point Energies -587.278195 Eh
Sum of electronic and thermal Energies -587.266926 Eh
Sum of electronic and thermal Enthalpies -587.265982 Eh
Sum of electronic and thermal Free Energies -587.316606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3404 -1.4656 -0.0003 1.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5299 -85.7034 -99.4129 -16.4699 -0.0014 -0.0009

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